1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone

C25H19F3N2O4S — CID 159160043

IUPAC1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@H](O)CO)n2)cc1
InChIInChI=1S/C25H19F3N2O4S/c26-25(27,28)16-6-9-23(18(12-16)21(32)13-24-29-10-11-35-24)34-17-7-4-15(5-8-17)19-2-1-3-20(30-19)22(33)14-31/h1-12,22,31,33H,13-14H2/t22-/m1/s1
InChIKeyPHURRKCMHHJURG-JOCHJYFZSA-N
MW500.50 g/mol
LogP5.47
Rot. Bonds8

About 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone

1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 159160043) has the molecular formula C25H19F3N2O4S and a molecular weight of 500.50 g/mol. Its IUPAC name is 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
PubChem CID159160043
Molecular FormulaC25H19F3N2O4S
Molecular Weight500.50 g/mol
Exact Mass500.10
IUPAC Name1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(Cc1nccs1)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@H](O)CO)n2)cc1
InChIInChI=1S/C25H19F3N2O4S/c26-25(27,28)16-6-9-23(18(12-16)21(32)13-24-29-10-11-35-24)34-17-7-4-15(5-8-17)19-2-1-3-20(30-19)22(33)14-31/h1-12,22,31,33H,13-14H2/t22-/m1/s1
InChIKeyPHURRKCMHHJURG-JOCHJYFZSA-N
XLogP5.47
TPSA92.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.50
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(1S)-1-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943275
(1R)-1-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943336
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone
CID 115786406
(2S,3R)-2,3-dihydroxy-3-[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]propanamide
CID 71553523
6-[4-[2-[(dimethylamino)methyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
CID 86275713
6-[4-[2-(pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
CID 86275236
1-(1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 79824667
[6-[4-[4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]methanol
CID 66806394
2-[7-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]acetamide
CID 118255664
6-[4-[2-acetyl-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-[2-hydroxyethyl(methyl)carbamoyl]-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide;6-[4-[2-(4-methylpiperazine-1-carbonyl)-4-(trifluoromethyl)phenoxy]phenyl]pyridine-2-carboxamide
CID 160561795
ethyl 2-[2-methyl-4-[3-methyl-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]butoxy]phenoxy]acetate
CID 58629882
2-[8-[6-(1,2-dihydroxyethyl)-2-pyridinyl]-3-(trifluoromethyl)-6H-benzo[b][1,4]benzoxazepin-5-yl]acetamide
CID 118158980

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone (CID 159160043) is 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone is O=C(Cc1nccs1)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@H](O)CO)n2)cc1.
What is the InChIKey of 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is PHURRKCMHHJURG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H19F3N2O4S/c26-25(27,28)16-6-9-23(18(12-16)21(32)13-24-29-10-11-35-24)34-17-7-4-15(5-8-17)19-2-1-3-20(30-19)22(33)14-31/h1-12,22,31,33H,13-14H2/t22-/m1/s1.
What are the key properties of 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone?
1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 500.50 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 159160043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).